5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile

C16H13NO2S2 — CID 2821338

IUPAC5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile
SMILESCC(=O)CSc1sc(C(C)=O)c(-c2ccccc2)c1C#N
InChIInChI=1S/C16H13NO2S2/c1-10(18)9-20-16-13(8-17)14(15(21-16)11(2)19)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyPWDVSXGRJDZCOQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.17
Rot. Bonds5

About 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile

5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile (PubChem CID 2821338) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile
PubChem CID2821338
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile
SMILESCC(=O)CSc1sc(C(C)=O)c(-c2ccccc2)c1C#N
InChIInChI=1S/C16H13NO2S2/c1-10(18)9-20-16-13(8-17)14(15(21-16)11(2)19)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3
InChIKeyPWDVSXGRJDZCOQ-UHFFFAOYSA-N
XLogP4.17
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile (CID 2821338) is 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile is CC(=O)CSc1sc(C(C)=O)c(-c2ccccc2)c1C#N.
What is the InChIKey of 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile?
The InChIKey is PWDVSXGRJDZCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-10(18)9-20-16-13(8-17)14(15(21-16)11(2)19)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3.
What are the key properties of 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile?
5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(2-oxopropylsulfanyl)-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 2821338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).